USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 490 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 71 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 75 SER OG : rot 84:sc= 0.746 USER MOD Set 2.1: A 36 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 38 ASN : amide:sc= -1.93! C(o=-1.9!,f=-2.1!) USER MOD Single : A 20 GLN : amide:sc= -0.441 K(o=-0.44,f=-1) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= -0.245 K(o=-0.24,f=-2.9!) USER MOD Single : A 29 TYR OH : rot 143:sc= -1.91! USER MOD Single : A 30 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0163) USER MOD Single : A 31 LYS NZ :NH3+ -125:sc= 0.534 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= -0.397 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -169:sc= 1.23 (180deg=1.07) USER MOD Single : A 46 THR OG1 : rot 65:sc= -0.0462 USER MOD Single : A 48 MET CE :methyl 140:sc= -3.53 (180deg=-7.48!) USER MOD Single : A 55 GLN : amide:sc= 0.406 K(o=0.41,f=-4.3!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 69 GLN : amide:sc=-0.00182 K(o=-0.0018,f=-0.78) USER MOD Single : A 70 HIS :FLIP no HD1:sc= -1.19 F(o=-2.8,f=-1.2) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 TYR OH : rot 180:sc= -0.118 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 291 N GLN A 20 -9.095 -7.237 -9.431 1.00 0.00 N ATOM 292 CA GLN A 20 -9.234 -5.837 -9.820 1.00 0.00 C ATOM 293 C GLN A 20 -8.799 -4.917 -8.687 1.00 0.00 C ATOM 294 O GLN A 20 -8.111 -3.921 -8.909 1.00 0.00 O ATOM 295 CB GLN A 20 -10.675 -5.526 -10.240 1.00 0.00 C ATOM 296 CG GLN A 20 -11.714 -5.719 -9.144 1.00 0.00 C ATOM 297 CD GLN A 20 -12.616 -4.509 -8.981 1.00 0.00 C ATOM 298 OE1 GLN A 20 -12.854 -3.767 -9.934 1.00 0.00 O ATOM 299 NE2 GLN A 20 -13.124 -4.305 -7.771 1.00 0.00 N ATOM 0 HA GLN A 20 -8.584 -5.660 -10.677 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.722 -4.494 -10.589 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.937 -6.161 -11.086 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -12.322 -6.594 -9.374 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.209 -5.922 -8.200 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.900 -4.945 -7.009 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.738 -3.508 -7.603 1.00 0.00 H new ATOM 308 N ARG A 21 -9.195 -5.271 -7.474 1.00 0.00 N ATOM 309 CA ARG A 21 -8.848 -4.498 -6.289 1.00 0.00 C ATOM 310 C ARG A 21 -7.338 -4.468 -6.097 1.00 0.00 C ATOM 311 O ARG A 21 -6.729 -3.401 -6.012 1.00 0.00 O ATOM 312 CB ARG A 21 -9.516 -5.110 -5.062 1.00 0.00 C ATOM 313 CG ARG A 21 -11.020 -5.292 -5.218 1.00 0.00 C ATOM 314 CD ARG A 21 -11.716 -5.423 -3.871 1.00 0.00 C ATOM 315 NE ARG A 21 -13.174 -5.489 -4.002 1.00 0.00 N ATOM 316 CZ ARG A 21 -13.969 -4.420 -4.040 1.00 0.00 C ATOM 317 NH1 ARG A 21 -13.451 -3.201 -4.047 1.00 0.00 N ATOM 318 NH2 ARG A 21 -15.287 -4.571 -4.096 1.00 0.00 N ATOM 0 H ARG A 21 -9.762 -6.097 -7.283 1.00 0.00 H new ATOM 0 HA ARG A 21 -9.202 -3.475 -6.420 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.060 -6.078 -4.855 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.322 -4.475 -4.198 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.435 -4.442 -5.760 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.218 -6.180 -5.818 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.358 -6.320 -3.365 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.448 -4.574 -3.242 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.607 -6.410 -4.068 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.439 -3.077 -4.023 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -14.064 -2.386 -4.076 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.693 -5.507 -4.110 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -15.893 -3.751 -4.125 1.00 0.00 H new ATOM 332 N GLN A 22 -6.741 -5.653 -6.035 1.00 0.00 N ATOM 333 CA GLN A 22 -5.300 -5.779 -5.860 1.00 0.00 C ATOM 334 C GLN A 22 -4.554 -5.299 -7.100 1.00 0.00 C ATOM 335 O GLN A 22 -3.348 -5.070 -7.055 1.00 0.00 O ATOM 336 CB GLN A 22 -4.931 -7.233 -5.565 1.00 0.00 C ATOM 337 CG GLN A 22 -3.748 -7.383 -4.623 1.00 0.00 C ATOM 338 CD GLN A 22 -4.153 -7.916 -3.263 1.00 0.00 C ATOM 339 OE1 GLN A 22 -4.637 -9.042 -3.144 1.00 0.00 O ATOM 340 NE2 GLN A 22 -3.955 -7.109 -2.228 1.00 0.00 N ATOM 0 H GLN A 22 -7.235 -6.543 -6.104 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.006 -5.153 -5.017 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.795 -7.737 -5.132 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.703 -7.739 -6.503 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.015 -8.055 -5.069 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.261 -6.416 -4.500 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.551 -6.184 -2.373 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -4.207 -7.414 -1.288 1.00 0.00 H new ATOM 349 N ALA A 23 -5.277 -5.148 -8.208 1.00 0.00 N ATOM 350 CA ALA A 23 -4.670 -4.693 -9.457 1.00 0.00 C ATOM 351 C ALA A 23 -4.095 -3.291 -9.302 1.00 0.00 C ATOM 352 O ALA A 23 -2.879 -3.113 -9.217 1.00 0.00 O ATOM 353 CB ALA A 23 -5.689 -4.729 -10.588 1.00 0.00 C ATOM 0 H ALA A 23 -6.278 -5.333 -8.267 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.852 -5.370 -9.704 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -5.220 -4.387 -11.511 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -6.050 -5.749 -10.720 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.527 -4.077 -10.343 1.00 0.00 H new ATOM 359 N LEU A 24 -4.974 -2.298 -9.255 1.00 0.00 N ATOM 360 CA LEU A 24 -4.550 -0.917 -9.097 1.00 0.00 C ATOM 361 C LEU A 24 -3.855 -0.740 -7.749 1.00 0.00 C ATOM 362 O LEU A 24 -2.912 0.043 -7.615 1.00 0.00 O ATOM 363 CB LEU A 24 -5.756 0.014 -9.217 1.00 0.00 C ATOM 364 CG LEU A 24 -6.046 0.530 -10.631 1.00 0.00 C ATOM 365 CD1 LEU A 24 -4.885 1.356 -11.171 1.00 0.00 C ATOM 366 CD2 LEU A 24 -6.343 -0.635 -11.557 1.00 0.00 C ATOM 0 H LEU A 24 -5.984 -2.425 -9.324 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.841 -0.662 -9.885 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.638 -0.512 -8.852 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.600 0.870 -8.560 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.920 1.180 -10.582 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.124 1.706 -12.175 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.714 2.213 -10.519 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.986 0.741 -11.206 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.548 -0.260 -12.560 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.482 -1.303 -11.589 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.212 -1.180 -11.189 1.00 0.00 H new ATOM 378 N GLY A 25 -4.320 -1.491 -6.751 1.00 0.00 N ATOM 379 CA GLY A 25 -3.728 -1.418 -5.427 1.00 0.00 C ATOM 380 C GLY A 25 -2.268 -1.816 -5.449 1.00 0.00 C ATOM 381 O GLY A 25 -1.429 -1.183 -4.802 1.00 0.00 O ATOM 0 H GLY A 25 -5.096 -2.148 -6.837 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.824 -0.404 -5.040 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.274 -2.072 -4.747 1.00 0.00 H new ATOM 385 N GLU A 26 -1.955 -2.852 -6.220 1.00 0.00 N ATOM 386 CA GLU A 26 -0.580 -3.310 -6.344 1.00 0.00 C ATOM 387 C GLU A 26 0.290 -2.172 -6.856 1.00 0.00 C ATOM 388 O GLU A 26 1.482 -2.102 -6.555 1.00 0.00 O ATOM 389 CB GLU A 26 -0.486 -4.512 -7.286 1.00 0.00 C ATOM 390 CG GLU A 26 -0.076 -5.799 -6.588 1.00 0.00 C ATOM 391 CD GLU A 26 1.398 -6.110 -6.758 1.00 0.00 C ATOM 392 OE1 GLU A 26 1.916 -5.932 -7.881 1.00 0.00 O ATOM 393 OE2 GLU A 26 2.033 -6.533 -5.770 1.00 0.00 O ATOM 0 H GLU A 26 -2.632 -3.386 -6.765 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.227 -3.624 -5.362 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.452 -4.662 -7.769 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.233 -4.290 -8.074 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.307 -5.721 -5.526 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.666 -6.626 -6.983 1.00 0.00 H new ATOM 400 N GLN A 27 -0.322 -1.268 -7.623 1.00 0.00 N ATOM 401 CA GLN A 27 0.399 -0.126 -8.157 1.00 0.00 C ATOM 402 C GLN A 27 0.945 0.717 -7.013 1.00 0.00 C ATOM 403 O GLN A 27 2.021 1.306 -7.111 1.00 0.00 O ATOM 404 CB GLN A 27 -0.507 0.715 -9.054 1.00 0.00 C ATOM 405 CG GLN A 27 -1.227 -0.096 -10.120 1.00 0.00 C ATOM 406 CD GLN A 27 -0.518 -0.059 -11.460 1.00 0.00 C ATOM 407 OE1 GLN A 27 0.373 0.761 -11.682 1.00 0.00 O ATOM 408 NE2 GLN A 27 -0.911 -0.951 -12.362 1.00 0.00 N ATOM 0 H GLN A 27 -1.307 -1.309 -7.883 1.00 0.00 H new ATOM 0 HA GLN A 27 1.230 -0.488 -8.762 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.246 1.224 -8.435 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.090 1.488 -9.538 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.313 -1.130 -9.787 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.241 0.286 -10.239 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.654 -1.612 -12.135 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.470 -0.975 -13.282 1.00 0.00 H new ATOM 417 N LEU A 28 0.193 0.747 -5.917 1.00 0.00 N ATOM 418 CA LEU A 28 0.588 1.490 -4.726 1.00 0.00 C ATOM 419 C LEU A 28 1.961 1.033 -4.242 1.00 0.00 C ATOM 420 O LEU A 28 2.834 1.846 -3.929 1.00 0.00 O ATOM 421 CB LEU A 28 -0.443 1.266 -3.614 1.00 0.00 C ATOM 422 CG LEU A 28 -0.600 2.413 -2.613 1.00 0.00 C ATOM 423 CD1 LEU A 28 -1.066 3.673 -3.314 1.00 0.00 C ATOM 424 CD2 LEU A 28 -1.575 2.028 -1.507 1.00 0.00 C ATOM 0 H LEU A 28 -0.700 0.261 -5.830 1.00 0.00 H new ATOM 0 HA LEU A 28 0.636 2.550 -4.977 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.412 1.076 -4.075 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.169 0.365 -3.066 1.00 0.00 H new ATOM 0 HG LEU A 28 0.373 2.609 -2.163 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.172 4.477 -2.585 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.334 3.961 -4.069 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.028 3.489 -3.793 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.674 2.856 -0.805 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.549 1.803 -1.942 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.201 1.149 -0.982 1.00 0.00 H new ATOM 436 N TYR A 29 2.128 -0.281 -4.174 1.00 0.00 N ATOM 437 CA TYR A 29 3.375 -0.879 -3.712 1.00 0.00 C ATOM 438 C TYR A 29 4.522 -0.670 -4.703 1.00 0.00 C ATOM 439 O TYR A 29 5.601 -0.219 -4.322 1.00 0.00 O ATOM 440 CB TYR A 29 3.166 -2.371 -3.446 1.00 0.00 C ATOM 441 CG TYR A 29 4.436 -3.108 -3.093 1.00 0.00 C ATOM 442 CD1 TYR A 29 5.234 -2.685 -2.039 1.00 0.00 C ATOM 443 CD2 TYR A 29 4.838 -4.220 -3.818 1.00 0.00 C ATOM 444 CE1 TYR A 29 6.398 -3.352 -1.718 1.00 0.00 C ATOM 445 CE2 TYR A 29 6.003 -4.890 -3.504 1.00 0.00 C ATOM 446 CZ TYR A 29 6.777 -4.453 -2.453 1.00 0.00 C ATOM 447 OH TYR A 29 7.939 -5.114 -2.143 1.00 0.00 O ATOM 0 H TYR A 29 1.411 -0.958 -4.435 1.00 0.00 H new ATOM 0 HA TYR A 29 3.659 -0.377 -2.787 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.450 -2.489 -2.633 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.724 -2.830 -4.330 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.939 -1.821 -1.462 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.230 -4.567 -4.641 1.00 0.00 H new ATOM 0 HE1 TYR A 29 7.009 -3.012 -0.895 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.306 -5.752 -4.080 1.00 0.00 H new ATOM 0 HH TYR A 29 7.812 -6.077 -2.272 1.00 0.00 H new ATOM 457 N LYS A 30 4.294 -1.001 -5.971 1.00 0.00 N ATOM 458 CA LYS A 30 5.331 -0.846 -6.991 1.00 0.00 C ATOM 459 C LYS A 30 5.808 0.600 -7.073 1.00 0.00 C ATOM 460 O LYS A 30 6.977 0.866 -7.350 1.00 0.00 O ATOM 461 CB LYS A 30 4.814 -1.290 -8.360 1.00 0.00 C ATOM 462 CG LYS A 30 3.635 -0.471 -8.854 1.00 0.00 C ATOM 463 CD LYS A 30 3.065 -1.030 -10.151 1.00 0.00 C ATOM 464 CE LYS A 30 4.004 -0.789 -11.319 1.00 0.00 C ATOM 465 NZ LYS A 30 3.965 0.626 -11.776 1.00 0.00 N ATOM 0 H LYS A 30 3.410 -1.375 -6.316 1.00 0.00 H new ATOM 0 HA LYS A 30 6.171 -1.478 -6.703 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.624 -1.221 -9.086 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.522 -2.339 -8.307 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.857 -0.456 -8.091 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.949 0.561 -9.009 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.887 -2.100 -10.040 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.100 -0.566 -10.356 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.022 -1.049 -11.027 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.732 -1.446 -12.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.540 0.729 -12.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.982 0.897 -11.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.345 1.242 -11.030 1.00 0.00 H new ATOM 479 N LYS A 31 4.892 1.531 -6.838 1.00 0.00 N ATOM 480 CA LYS A 31 5.213 2.951 -6.895 1.00 0.00 C ATOM 481 C LYS A 31 6.278 3.306 -5.862 1.00 0.00 C ATOM 482 O LYS A 31 7.108 4.187 -6.087 1.00 0.00 O ATOM 483 CB LYS A 31 3.952 3.783 -6.661 1.00 0.00 C ATOM 484 CG LYS A 31 3.993 5.159 -7.309 1.00 0.00 C ATOM 485 CD LYS A 31 2.725 5.441 -8.105 1.00 0.00 C ATOM 486 CE LYS A 31 2.984 5.408 -9.603 1.00 0.00 C ATOM 487 NZ LYS A 31 1.724 5.248 -10.381 1.00 0.00 N ATOM 0 H LYS A 31 3.920 1.328 -6.606 1.00 0.00 H new ATOM 0 HA LYS A 31 5.608 3.176 -7.885 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.091 3.236 -7.046 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.801 3.902 -5.588 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.117 5.921 -6.539 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.859 5.226 -7.967 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.964 4.703 -7.851 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.329 6.417 -7.825 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.483 6.329 -9.906 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.662 4.587 -9.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.806 4.424 -11.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.928 5.107 -9.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.557 6.102 -10.950 1.00 0.00 H new ATOM 501 N VAL A 32 6.263 2.598 -4.739 1.00 0.00 N ATOM 502 CA VAL A 32 7.245 2.827 -3.685 1.00 0.00 C ATOM 503 C VAL A 32 8.556 2.120 -4.013 1.00 0.00 C ATOM 504 O VAL A 32 9.629 2.721 -3.954 1.00 0.00 O ATOM 505 CB VAL A 32 6.741 2.332 -2.320 1.00 0.00 C ATOM 506 CG1 VAL A 32 7.689 2.775 -1.219 1.00 0.00 C ATOM 507 CG2 VAL A 32 5.330 2.835 -2.055 1.00 0.00 C ATOM 0 H VAL A 32 5.585 1.864 -4.535 1.00 0.00 H new ATOM 0 HA VAL A 32 7.407 3.903 -3.628 1.00 0.00 H new ATOM 0 HB VAL A 32 6.713 1.242 -2.333 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.321 2.418 -0.257 1.00 0.00 H new ATOM 0 HG12 VAL A 32 8.680 2.362 -1.404 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.747 3.863 -1.205 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.991 2.474 -1.084 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.326 3.925 -2.058 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.661 2.467 -2.833 1.00 0.00 H new ATOM 517 N SER A 33 8.459 0.841 -4.366 1.00 0.00 N ATOM 518 CA SER A 33 9.632 0.043 -4.714 1.00 0.00 C ATOM 519 C SER A 33 10.162 0.397 -6.108 1.00 0.00 C ATOM 520 O SER A 33 11.055 -0.275 -6.627 1.00 0.00 O ATOM 521 CB SER A 33 9.284 -1.446 -4.654 1.00 0.00 C ATOM 522 OG SER A 33 8.170 -1.743 -5.478 1.00 0.00 O ATOM 0 H SER A 33 7.576 0.333 -4.419 1.00 0.00 H new ATOM 0 HA SER A 33 10.416 0.267 -3.990 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.143 -2.037 -4.972 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.065 -1.730 -3.625 1.00 0.00 H new ATOM 0 HG SER A 33 7.969 -2.701 -5.423 1.00 0.00 H new ATOM 528 N ALA A 34 9.608 1.449 -6.713 1.00 0.00 N ATOM 529 CA ALA A 34 10.026 1.883 -8.041 1.00 0.00 C ATOM 530 C ALA A 34 11.510 2.241 -8.072 1.00 0.00 C ATOM 531 O ALA A 34 12.124 2.283 -9.138 1.00 0.00 O ATOM 532 CB ALA A 34 9.185 3.071 -8.495 1.00 0.00 C ATOM 0 H ALA A 34 8.867 2.016 -6.301 1.00 0.00 H new ATOM 0 HA ALA A 34 9.871 1.052 -8.729 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.506 3.386 -9.488 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.135 2.782 -8.528 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.312 3.896 -7.794 1.00 0.00 H new ATOM 538 N LYS A 35 12.084 2.502 -6.901 1.00 0.00 N ATOM 539 CA LYS A 35 13.496 2.859 -6.810 1.00 0.00 C ATOM 540 C LYS A 35 14.332 1.703 -6.259 1.00 0.00 C ATOM 541 O LYS A 35 15.560 1.776 -6.233 1.00 0.00 O ATOM 542 CB LYS A 35 13.671 4.098 -5.931 1.00 0.00 C ATOM 543 CG LYS A 35 12.890 5.304 -6.426 1.00 0.00 C ATOM 544 CD LYS A 35 12.569 6.266 -5.295 1.00 0.00 C ATOM 545 CE LYS A 35 12.011 7.577 -5.826 1.00 0.00 C ATOM 546 NZ LYS A 35 13.086 8.573 -6.093 1.00 0.00 N ATOM 0 H LYS A 35 11.596 2.473 -6.006 1.00 0.00 H new ATOM 0 HA LYS A 35 13.850 3.079 -7.817 1.00 0.00 H new ATOM 0 HB2 LYS A 35 13.354 3.861 -4.915 1.00 0.00 H new ATOM 0 HB3 LYS A 35 14.729 4.354 -5.884 1.00 0.00 H new ATOM 0 HG2 LYS A 35 13.467 5.822 -7.192 1.00 0.00 H new ATOM 0 HG3 LYS A 35 11.964 4.971 -6.895 1.00 0.00 H new ATOM 0 HD2 LYS A 35 11.847 5.808 -4.619 1.00 0.00 H new ATOM 0 HD3 LYS A 35 13.470 6.461 -4.714 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.455 7.389 -6.744 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.305 7.989 -5.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.663 9.452 -6.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 13.601 8.773 -5.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 13.746 8.191 -6.800 1.00 0.00 H new ATOM 560 N THR A 36 13.665 0.637 -5.824 1.00 0.00 N ATOM 561 CA THR A 36 14.357 -0.526 -5.279 1.00 0.00 C ATOM 562 C THR A 36 13.377 -1.660 -5.000 1.00 0.00 C ATOM 563 O THR A 36 12.230 -1.422 -4.620 1.00 0.00 O ATOM 564 CB THR A 36 15.097 -0.146 -3.996 1.00 0.00 C ATOM 565 OG1 THR A 36 15.871 -1.235 -3.524 1.00 0.00 O ATOM 566 CG2 THR A 36 14.176 0.284 -2.874 1.00 0.00 C ATOM 0 H THR A 36 12.648 0.555 -5.838 1.00 0.00 H new ATOM 0 HA THR A 36 15.079 -0.870 -6.019 1.00 0.00 H new ATOM 0 HB THR A 36 15.728 0.701 -4.268 1.00 0.00 H new ATOM 0 HG1 THR A 36 16.338 -0.973 -2.704 1.00 0.00 H new ATOM 0 HG21 THR A 36 14.768 0.539 -1.995 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.601 1.154 -3.189 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.496 -0.532 -2.629 1.00 0.00 H new ATOM 574 N SER A 37 13.835 -2.894 -5.184 1.00 0.00 N ATOM 575 CA SER A 37 12.996 -4.068 -4.949 1.00 0.00 C ATOM 576 C SER A 37 13.026 -4.479 -3.476 1.00 0.00 C ATOM 577 O SER A 37 13.000 -5.665 -3.149 1.00 0.00 O ATOM 578 CB SER A 37 13.458 -5.231 -5.832 1.00 0.00 C ATOM 579 OG SER A 37 12.447 -5.603 -6.755 1.00 0.00 O ATOM 0 H SER A 37 14.782 -3.109 -5.495 1.00 0.00 H new ATOM 0 HA SER A 37 11.969 -3.810 -5.208 1.00 0.00 H new ATOM 0 HB2 SER A 37 14.361 -4.946 -6.372 1.00 0.00 H new ATOM 0 HB3 SER A 37 13.717 -6.086 -5.207 1.00 0.00 H new ATOM 0 HG SER A 37 12.767 -6.346 -7.308 1.00 0.00 H new ATOM 585 N ASN A 38 13.067 -3.486 -2.596 1.00 0.00 N ATOM 586 CA ASN A 38 13.083 -3.732 -1.161 1.00 0.00 C ATOM 587 C ASN A 38 11.676 -4.045 -0.649 1.00 0.00 C ATOM 588 O ASN A 38 10.867 -3.139 -0.451 1.00 0.00 O ATOM 589 CB ASN A 38 13.655 -2.519 -0.429 1.00 0.00 C ATOM 590 CG ASN A 38 15.167 -2.449 -0.508 1.00 0.00 C ATOM 591 OD1 ASN A 38 15.829 -3.422 -0.870 1.00 0.00 O ATOM 592 ND2 ASN A 38 15.720 -1.289 -0.173 1.00 0.00 N ATOM 0 H ASN A 38 13.090 -2.499 -2.853 1.00 0.00 H new ATOM 0 HA ASN A 38 13.717 -4.596 -0.965 1.00 0.00 H new ATOM 0 HB2 ASN A 38 13.230 -1.610 -0.854 1.00 0.00 H new ATOM 0 HB3 ASN A 38 13.351 -2.554 0.617 1.00 0.00 H new ATOM 0 HD21 ASN A 38 16.733 -1.178 -0.210 1.00 0.00 H new ATOM 0 HD22 ASN A 38 15.132 -0.510 0.121 1.00 0.00 H new ATOM 599 N GLU A 39 11.384 -5.326 -0.441 1.00 0.00 N ATOM 600 CA GLU A 39 10.066 -5.734 0.042 1.00 0.00 C ATOM 601 C GLU A 39 9.782 -5.166 1.428 1.00 0.00 C ATOM 602 O GLU A 39 8.625 -4.959 1.797 1.00 0.00 O ATOM 603 CB GLU A 39 9.944 -7.259 0.070 1.00 0.00 C ATOM 604 CG GLU A 39 8.512 -7.754 -0.070 1.00 0.00 C ATOM 605 CD GLU A 39 8.316 -8.667 -1.266 1.00 0.00 C ATOM 606 OE1 GLU A 39 8.082 -8.148 -2.378 1.00 0.00 O ATOM 607 OE2 GLU A 39 8.394 -9.901 -1.090 1.00 0.00 O ATOM 0 H GLU A 39 12.036 -6.095 -0.598 1.00 0.00 H new ATOM 0 HA GLU A 39 9.327 -5.333 -0.652 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.546 -7.679 -0.736 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.360 -7.632 1.006 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.227 -8.286 0.837 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.844 -6.897 -0.160 1.00 0.00 H new ATOM 614 N GLU A 40 10.837 -4.904 2.188 1.00 0.00 N ATOM 615 CA GLU A 40 10.689 -4.347 3.528 1.00 0.00 C ATOM 616 C GLU A 40 10.543 -2.829 3.466 1.00 0.00 C ATOM 617 O GLU A 40 9.979 -2.211 4.368 1.00 0.00 O ATOM 618 CB GLU A 40 11.886 -4.731 4.397 1.00 0.00 C ATOM 619 CG GLU A 40 11.617 -5.925 5.298 1.00 0.00 C ATOM 620 CD GLU A 40 12.891 -6.547 5.835 1.00 0.00 C ATOM 621 OE1 GLU A 40 13.441 -7.447 5.166 1.00 0.00 O ATOM 622 OE2 GLU A 40 13.339 -6.133 6.925 1.00 0.00 O ATOM 0 H GLU A 40 11.802 -5.067 1.902 1.00 0.00 H new ATOM 0 HA GLU A 40 9.785 -4.761 3.975 1.00 0.00 H new ATOM 0 HB2 GLU A 40 12.736 -4.955 3.753 1.00 0.00 H new ATOM 0 HB3 GLU A 40 12.168 -3.877 5.012 1.00 0.00 H new ATOM 0 HG2 GLU A 40 10.990 -5.612 6.133 1.00 0.00 H new ATOM 0 HG3 GLU A 40 11.056 -6.676 4.742 1.00 0.00 H new ATOM 629 N ALA A 41 11.052 -2.239 2.391 1.00 0.00 N ATOM 630 CA ALA A 41 10.979 -0.798 2.196 1.00 0.00 C ATOM 631 C ALA A 41 9.579 -0.373 1.778 1.00 0.00 C ATOM 632 O ALA A 41 8.834 0.224 2.555 1.00 0.00 O ATOM 633 CB ALA A 41 11.974 -0.370 1.134 1.00 0.00 C ATOM 0 H ALA A 41 11.522 -2.741 1.638 1.00 0.00 H new ATOM 0 HA ALA A 41 11.220 -0.316 3.143 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.914 0.709 0.993 1.00 0.00 H new ATOM 0 HB2 ALA A 41 12.982 -0.639 1.450 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.742 -0.872 0.195 1.00 0.00 H new ATOM 639 N ALA A 42 9.239 -0.685 0.535 1.00 0.00 N ATOM 640 CA ALA A 42 7.943 -0.344 -0.021 1.00 0.00 C ATOM 641 C ALA A 42 6.820 -0.971 0.788 1.00 0.00 C ATOM 642 O ALA A 42 5.734 -0.405 0.898 1.00 0.00 O ATOM 643 CB ALA A 42 7.874 -0.770 -1.478 1.00 0.00 C ATOM 0 H ALA A 42 9.853 -1.180 -0.112 1.00 0.00 H new ATOM 0 HA ALA A 42 7.816 0.737 0.029 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.898 -0.510 -1.887 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.653 -0.258 -2.044 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.022 -1.848 -1.549 1.00 0.00 H new ATOM 649 N GLY A 43 7.093 -2.128 1.380 1.00 0.00 N ATOM 650 CA GLY A 43 6.093 -2.782 2.197 1.00 0.00 C ATOM 651 C GLY A 43 5.777 -1.965 3.430 1.00 0.00 C ATOM 652 O GLY A 43 4.676 -2.041 3.975 1.00 0.00 O ATOM 0 H GLY A 43 7.983 -2.621 1.309 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.184 -2.932 1.614 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.449 -3.769 2.492 1.00 0.00 H new ATOM 656 N LYS A 44 6.751 -1.166 3.858 1.00 0.00 N ATOM 657 CA LYS A 44 6.583 -0.309 5.024 1.00 0.00 C ATOM 658 C LYS A 44 5.621 0.825 4.700 1.00 0.00 C ATOM 659 O LYS A 44 4.630 1.045 5.397 1.00 0.00 O ATOM 660 CB LYS A 44 7.936 0.264 5.454 1.00 0.00 C ATOM 661 CG LYS A 44 8.153 0.258 6.955 1.00 0.00 C ATOM 662 CD LYS A 44 7.118 1.108 7.673 1.00 0.00 C ATOM 663 CE LYS A 44 6.007 0.253 8.262 1.00 0.00 C ATOM 664 NZ LYS A 44 4.670 0.879 8.077 1.00 0.00 N ATOM 0 H LYS A 44 7.666 -1.096 3.413 1.00 0.00 H new ATOM 0 HA LYS A 44 6.173 -0.902 5.842 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.731 -0.311 4.979 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.020 1.287 5.088 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.105 -0.766 7.326 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.152 0.632 7.180 1.00 0.00 H new ATOM 0 HD2 LYS A 44 7.601 1.677 8.467 1.00 0.00 H new ATOM 0 HD3 LYS A 44 6.692 1.831 6.977 1.00 0.00 H new ATOM 0 HE2 LYS A 44 6.016 -0.730 7.791 1.00 0.00 H new ATOM 0 HE3 LYS A 44 6.192 0.099 9.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.966 0.369 8.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 4.707 1.873 8.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 4.401 0.834 7.073 1.00 0.00 H new ATOM 678 N ILE A 45 5.928 1.534 3.624 1.00 0.00 N ATOM 679 CA ILE A 45 5.110 2.646 3.173 1.00 0.00 C ATOM 680 C ILE A 45 3.750 2.156 2.681 1.00 0.00 C ATOM 681 O ILE A 45 2.725 2.788 2.935 1.00 0.00 O ATOM 682 CB ILE A 45 5.820 3.420 2.048 1.00 0.00 C ATOM 683 CG1 ILE A 45 7.164 3.965 2.537 1.00 0.00 C ATOM 684 CG2 ILE A 45 4.950 4.551 1.530 1.00 0.00 C ATOM 685 CD1 ILE A 45 8.044 4.449 1.417 1.00 0.00 C ATOM 0 H ILE A 45 6.747 1.355 3.043 1.00 0.00 H new ATOM 0 HA ILE A 45 4.957 3.313 4.021 1.00 0.00 H new ATOM 0 HB ILE A 45 6.001 2.727 1.226 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.986 4.785 3.232 1.00 0.00 H new ATOM 0 HG13 ILE A 45 7.686 3.185 3.091 1.00 0.00 H new ATOM 0 HG21 ILE A 45 5.477 5.081 0.736 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.018 4.143 1.138 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.730 5.242 2.343 1.00 0.00 H new ATOM 0 HD11 ILE A 45 8.982 4.823 1.827 1.00 0.00 H new ATOM 0 HD12 ILE A 45 8.250 3.625 0.734 1.00 0.00 H new ATOM 0 HD13 ILE A 45 7.539 5.250 0.877 1.00 0.00 H new ATOM 697 N THR A 46 3.746 1.021 1.985 1.00 0.00 N ATOM 698 CA THR A 46 2.506 0.446 1.467 1.00 0.00 C ATOM 699 C THR A 46 1.488 0.269 2.583 1.00 0.00 C ATOM 700 O THR A 46 0.308 0.569 2.411 1.00 0.00 O ATOM 701 CB THR A 46 2.777 -0.900 0.790 1.00 0.00 C ATOM 702 OG1 THR A 46 3.654 -0.734 -0.304 1.00 0.00 O ATOM 703 CG2 THR A 46 1.528 -1.579 0.271 1.00 0.00 C ATOM 0 H THR A 46 4.584 0.483 1.767 1.00 0.00 H new ATOM 0 HA THR A 46 2.098 1.135 0.728 1.00 0.00 H new ATOM 0 HB THR A 46 3.214 -1.529 1.565 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.527 -0.429 0.020 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.796 -2.527 -0.196 1.00 0.00 H new ATOM 0 HG22 THR A 46 0.843 -1.763 1.099 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.044 -0.937 -0.464 1.00 0.00 H new ATOM 711 N GLY A 47 1.954 -0.214 3.729 1.00 0.00 N ATOM 712 CA GLY A 47 1.066 -0.413 4.855 1.00 0.00 C ATOM 713 C GLY A 47 0.456 0.891 5.323 1.00 0.00 C ATOM 714 O GLY A 47 -0.657 0.911 5.847 1.00 0.00 O ATOM 0 H GLY A 47 2.927 -0.470 3.897 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.273 -1.106 4.575 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.616 -0.873 5.676 1.00 0.00 H new ATOM 718 N MET A 48 1.182 1.986 5.113 1.00 0.00 N ATOM 719 CA MET A 48 0.699 3.305 5.498 1.00 0.00 C ATOM 720 C MET A 48 -0.385 3.757 4.532 1.00 0.00 C ATOM 721 O MET A 48 -1.505 4.063 4.941 1.00 0.00 O ATOM 722 CB MET A 48 1.849 4.314 5.526 1.00 0.00 C ATOM 723 CG MET A 48 3.131 3.757 6.129 1.00 0.00 C ATOM 724 SD MET A 48 3.597 4.574 7.667 1.00 0.00 S ATOM 725 CE MET A 48 5.337 4.875 7.371 1.00 0.00 C ATOM 0 H MET A 48 2.105 1.984 4.679 1.00 0.00 H new ATOM 0 HA MET A 48 0.277 3.247 6.501 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.051 4.650 4.509 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.539 5.190 6.096 1.00 0.00 H new ATOM 0 HG2 MET A 48 3.006 2.690 6.314 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.941 3.862 5.408 1.00 0.00 H new ATOM 0 HE1 MET A 48 5.606 5.860 7.752 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.930 4.115 7.880 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.536 4.833 6.300 1.00 0.00 H new ATOM 735 N ILE A 49 -0.057 3.765 3.242 1.00 0.00 N ATOM 736 CA ILE A 49 -1.021 4.145 2.216 1.00 0.00 C ATOM 737 C ILE A 49 -2.112 3.080 2.089 1.00 0.00 C ATOM 738 O ILE A 49 -3.074 3.248 1.340 1.00 0.00 O ATOM 739 CB ILE A 49 -0.356 4.325 0.838 1.00 0.00 C ATOM 740 CG1 ILE A 49 0.955 5.101 0.953 1.00 0.00 C ATOM 741 CG2 ILE A 49 -1.304 5.032 -0.112 1.00 0.00 C ATOM 742 CD1 ILE A 49 2.123 4.385 0.316 1.00 0.00 C ATOM 0 H ILE A 49 0.865 3.514 2.885 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.451 5.097 2.526 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.127 3.336 0.442 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.835 6.078 0.484 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.175 5.278 2.006 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.823 5.154 -1.083 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.211 4.439 -0.228 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.560 6.012 0.291 1.00 0.00 H new ATOM 0 HD11 ILE A 49 3.025 4.986 0.431 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.267 3.420 0.801 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.921 4.232 -0.744 1.00 0.00 H new ATOM 754 N LEU A 50 -1.954 1.981 2.832 1.00 0.00 N ATOM 755 CA LEU A 50 -2.919 0.887 2.812 1.00 0.00 C ATOM 756 C LEU A 50 -4.231 1.284 3.499 1.00 0.00 C ATOM 757 O LEU A 50 -5.079 0.434 3.768 1.00 0.00 O ATOM 758 CB LEU A 50 -2.322 -0.345 3.501 1.00 0.00 C ATOM 759 CG LEU A 50 -2.405 -1.652 2.706 1.00 0.00 C ATOM 760 CD1 LEU A 50 -3.837 -1.931 2.277 1.00 0.00 C ATOM 761 CD2 LEU A 50 -1.483 -1.607 1.495 1.00 0.00 C ATOM 0 H LEU A 50 -1.162 1.829 3.456 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.142 0.653 1.771 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.275 -0.142 3.725 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.830 -0.488 4.455 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.077 -2.464 3.355 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.873 -2.864 1.714 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.471 -2.015 3.159 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.195 -1.114 1.650 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.558 -2.545 0.945 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -1.775 -0.782 0.846 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.455 -1.462 1.826 1.00 0.00 H new ATOM 773 N ASP A 51 -4.394 2.577 3.781 1.00 0.00 N ATOM 774 CA ASP A 51 -5.599 3.073 4.433 1.00 0.00 C ATOM 775 C ASP A 51 -6.699 3.361 3.414 1.00 0.00 C ATOM 776 O ASP A 51 -7.879 3.394 3.761 1.00 0.00 O ATOM 777 CB ASP A 51 -5.286 4.342 5.230 1.00 0.00 C ATOM 778 CG ASP A 51 -4.835 4.041 6.647 1.00 0.00 C ATOM 779 OD1 ASP A 51 -5.669 3.568 7.447 1.00 0.00 O ATOM 780 OD2 ASP A 51 -3.649 4.281 6.957 1.00 0.00 O ATOM 0 H ASP A 51 -3.704 3.297 3.567 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.955 2.299 5.113 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.508 4.907 4.717 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -6.172 4.976 5.261 1.00 0.00 H new ATOM 785 N LEU A 52 -6.312 3.566 2.156 1.00 0.00 N ATOM 786 CA LEU A 52 -7.278 3.848 1.103 1.00 0.00 C ATOM 787 C LEU A 52 -7.969 2.569 0.646 1.00 0.00 C ATOM 788 O LEU A 52 -7.308 1.606 0.257 1.00 0.00 O ATOM 789 CB LEU A 52 -6.587 4.509 -0.084 1.00 0.00 C ATOM 790 CG LEU A 52 -6.383 6.016 0.049 1.00 0.00 C ATOM 791 CD1 LEU A 52 -5.527 6.334 1.266 1.00 0.00 C ATOM 792 CD2 LEU A 52 -5.743 6.569 -1.211 1.00 0.00 C ATOM 0 H LEU A 52 -5.341 3.542 1.845 1.00 0.00 H new ATOM 0 HA LEU A 52 -8.029 4.527 1.506 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.615 4.037 -0.229 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -7.173 4.314 -0.982 1.00 0.00 H new ATOM 0 HG LEU A 52 -7.356 6.489 0.183 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.392 7.413 1.344 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -6.020 5.964 2.165 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.554 5.854 1.162 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -5.602 7.645 -1.105 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.777 6.090 -1.369 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.390 6.370 -2.065 1.00 0.00 H new ATOM 804 N PRO A 53 -9.314 2.535 0.677 1.00 0.00 N ATOM 805 CA PRO A 53 -10.064 1.358 0.254 1.00 0.00 C ATOM 806 C PRO A 53 -9.550 0.808 -1.074 1.00 0.00 C ATOM 807 O PRO A 53 -8.757 1.455 -1.756 1.00 0.00 O ATOM 808 CB PRO A 53 -11.498 1.863 0.104 1.00 0.00 C ATOM 809 CG PRO A 53 -11.588 3.093 0.948 1.00 0.00 C ATOM 810 CD PRO A 53 -10.190 3.633 1.119 1.00 0.00 C ATOM 0 HA PRO A 53 -9.972 0.540 0.968 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -11.727 2.086 -0.938 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -12.214 1.110 0.433 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -12.230 3.836 0.475 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -12.030 2.861 1.917 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -10.035 4.530 0.520 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -9.993 3.905 2.156 1.00 0.00 H new ATOM 818 N PRO A 54 -9.990 -0.398 -1.449 1.00 0.00 N ATOM 819 CA PRO A 54 -9.566 -1.048 -2.694 1.00 0.00 C ATOM 820 C PRO A 54 -9.693 -0.146 -3.920 1.00 0.00 C ATOM 821 O PRO A 54 -8.702 0.188 -4.565 1.00 0.00 O ATOM 822 CB PRO A 54 -10.522 -2.230 -2.812 1.00 0.00 C ATOM 823 CG PRO A 54 -10.925 -2.541 -1.413 1.00 0.00 C ATOM 824 CD PRO A 54 -10.932 -1.231 -0.679 1.00 0.00 C ATOM 0 HA PRO A 54 -8.511 -1.321 -2.661 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -11.387 -1.978 -3.425 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -10.036 -3.085 -3.282 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -11.910 -3.008 -1.386 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -10.228 -3.241 -0.953 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -11.929 -0.791 -0.654 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -10.610 -1.349 0.356 1.00 0.00 H new ATOM 832 N GLN A 55 -10.921 0.239 -4.242 1.00 0.00 N ATOM 833 CA GLN A 55 -11.171 1.099 -5.393 1.00 0.00 C ATOM 834 C GLN A 55 -10.804 2.550 -5.088 1.00 0.00 C ATOM 835 O GLN A 55 -10.373 3.291 -5.972 1.00 0.00 O ATOM 836 CB GLN A 55 -12.634 1.006 -5.828 1.00 0.00 C ATOM 837 CG GLN A 55 -13.617 1.477 -4.771 1.00 0.00 C ATOM 838 CD GLN A 55 -14.770 0.513 -4.576 1.00 0.00 C ATOM 839 OE1 GLN A 55 -14.641 -0.686 -4.829 1.00 0.00 O ATOM 840 NE2 GLN A 55 -15.906 1.031 -4.123 1.00 0.00 N ATOM 0 H GLN A 55 -11.758 -0.029 -3.724 1.00 0.00 H new ATOM 0 HA GLN A 55 -10.539 0.752 -6.210 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -12.774 1.600 -6.731 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -12.861 -0.028 -6.088 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -13.092 1.606 -3.824 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -14.009 2.454 -5.054 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -15.968 2.030 -3.927 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -16.716 0.430 -3.972 1.00 0.00 H new ATOM 849 N GLU A 56 -10.988 2.948 -3.832 1.00 0.00 N ATOM 850 CA GLU A 56 -10.689 4.312 -3.405 1.00 0.00 C ATOM 851 C GLU A 56 -9.194 4.607 -3.468 1.00 0.00 C ATOM 852 O GLU A 56 -8.789 5.767 -3.540 1.00 0.00 O ATOM 853 CB GLU A 56 -11.198 4.550 -1.984 1.00 0.00 C ATOM 854 CG GLU A 56 -12.033 5.810 -1.836 1.00 0.00 C ATOM 855 CD GLU A 56 -11.239 7.071 -2.114 1.00 0.00 C ATOM 856 OE1 GLU A 56 -11.062 7.411 -3.303 1.00 0.00 O ATOM 857 OE2 GLU A 56 -10.795 7.718 -1.144 1.00 0.00 O ATOM 0 H GLU A 56 -11.343 2.344 -3.091 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.199 4.987 -4.093 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -11.794 3.692 -1.673 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -10.345 4.609 -1.307 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.882 5.761 -2.518 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -12.439 5.856 -0.825 1.00 0.00 H new ATOM 864 N VAL A 57 -8.373 3.561 -3.444 1.00 0.00 N ATOM 865 CA VAL A 57 -6.928 3.743 -3.503 1.00 0.00 C ATOM 866 C VAL A 57 -6.462 3.902 -4.944 1.00 0.00 C ATOM 867 O VAL A 57 -5.467 4.573 -5.208 1.00 0.00 O ATOM 868 CB VAL A 57 -6.160 2.578 -2.836 1.00 0.00 C ATOM 869 CG1 VAL A 57 -6.416 1.261 -3.549 1.00 0.00 C ATOM 870 CG2 VAL A 57 -4.668 2.880 -2.786 1.00 0.00 C ATOM 0 H VAL A 57 -8.680 2.590 -3.385 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.706 4.653 -2.945 1.00 0.00 H new ATOM 0 HB VAL A 57 -6.530 2.478 -1.816 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -5.861 0.465 -3.053 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -7.481 1.033 -3.520 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -6.090 1.339 -4.586 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -4.144 2.049 -2.313 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.290 3.018 -3.799 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.500 3.790 -2.209 1.00 0.00 H new ATOM 880 N PHE A 58 -7.190 3.276 -5.872 1.00 0.00 N ATOM 881 CA PHE A 58 -6.850 3.340 -7.298 1.00 0.00 C ATOM 882 C PHE A 58 -6.456 4.761 -7.721 1.00 0.00 C ATOM 883 O PHE A 58 -5.404 4.960 -8.327 1.00 0.00 O ATOM 884 CB PHE A 58 -8.018 2.860 -8.177 1.00 0.00 C ATOM 885 CG PHE A 58 -8.319 1.387 -8.098 1.00 0.00 C ATOM 886 CD1 PHE A 58 -7.787 0.597 -7.092 1.00 0.00 C ATOM 887 CD2 PHE A 58 -9.156 0.797 -9.034 1.00 0.00 C ATOM 888 CE1 PHE A 58 -8.085 -0.753 -7.022 1.00 0.00 C ATOM 889 CE2 PHE A 58 -9.459 -0.547 -8.966 1.00 0.00 C ATOM 890 CZ PHE A 58 -8.923 -1.323 -7.960 1.00 0.00 C ATOM 0 H PHE A 58 -8.018 2.719 -5.663 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.997 2.677 -7.443 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -8.914 3.413 -7.895 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -7.799 3.114 -9.214 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -7.133 1.039 -6.355 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -9.576 1.398 -9.827 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.663 -1.360 -6.235 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -10.115 -0.991 -9.700 1.00 0.00 H new ATOM 0 HZ PHE A 58 -9.158 -2.376 -7.906 1.00 0.00 H new ATOM 900 N PRO A 59 -7.303 5.767 -7.415 1.00 0.00 N ATOM 901 CA PRO A 59 -7.042 7.170 -7.783 1.00 0.00 C ATOM 902 C PRO A 59 -5.737 7.716 -7.210 1.00 0.00 C ATOM 903 O PRO A 59 -5.050 8.501 -7.864 1.00 0.00 O ATOM 904 CB PRO A 59 -8.238 7.932 -7.199 1.00 0.00 C ATOM 905 CG PRO A 59 -9.299 6.905 -7.010 1.00 0.00 C ATOM 906 CD PRO A 59 -8.583 5.621 -6.703 1.00 0.00 C ATOM 0 HA PRO A 59 -6.933 7.275 -8.862 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.978 8.409 -6.254 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.570 8.722 -7.873 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.969 7.182 -6.196 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.910 6.806 -7.907 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.434 5.490 -5.631 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.143 4.754 -7.055 1.00 0.00 H new ATOM 914 N LEU A 60 -5.394 7.310 -5.994 1.00 0.00 N ATOM 915 CA LEU A 60 -4.165 7.780 -5.363 1.00 0.00 C ATOM 916 C LEU A 60 -2.949 7.050 -5.925 1.00 0.00 C ATOM 917 O LEU A 60 -1.943 7.670 -6.266 1.00 0.00 O ATOM 918 CB LEU A 60 -4.227 7.589 -3.847 1.00 0.00 C ATOM 919 CG LEU A 60 -2.866 7.608 -3.143 1.00 0.00 C ATOM 920 CD1 LEU A 60 -2.810 8.704 -2.104 1.00 0.00 C ATOM 921 CD2 LEU A 60 -2.567 6.264 -2.511 1.00 0.00 C ATOM 0 H LEU A 60 -5.943 6.662 -5.429 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.067 8.843 -5.582 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.852 8.374 -3.421 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.718 6.639 -3.634 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.104 7.811 -3.895 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.834 8.696 -1.619 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.969 9.669 -2.585 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.587 8.538 -1.358 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.596 6.302 -2.017 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.338 6.027 -1.778 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.552 5.494 -3.283 1.00 0.00 H new ATOM 933 N LEU A 61 -3.040 5.728 -5.991 1.00 0.00 N ATOM 934 CA LEU A 61 -1.937 4.909 -6.485 1.00 0.00 C ATOM 935 C LEU A 61 -1.611 5.206 -7.947 1.00 0.00 C ATOM 936 O LEU A 61 -0.570 4.781 -8.450 1.00 0.00 O ATOM 937 CB LEU A 61 -2.267 3.423 -6.338 1.00 0.00 C ATOM 938 CG LEU A 61 -3.657 3.018 -6.819 1.00 0.00 C ATOM 939 CD1 LEU A 61 -3.635 2.661 -8.289 1.00 0.00 C ATOM 940 CD2 LEU A 61 -4.182 1.852 -5.998 1.00 0.00 C ATOM 0 H LEU A 61 -3.865 5.199 -5.709 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.064 5.158 -5.882 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -1.526 2.846 -6.891 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -2.168 3.147 -5.288 1.00 0.00 H new ATOM 0 HG LEU A 61 -4.326 3.868 -6.685 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -4.637 2.376 -8.609 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -3.301 3.522 -8.868 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.951 1.828 -8.451 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -5.175 1.575 -6.353 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.509 1.001 -6.102 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -4.240 2.143 -4.949 1.00 0.00 H new ATOM 952 N GLU A 62 -2.497 5.922 -8.633 1.00 0.00 N ATOM 953 CA GLU A 62 -2.282 6.247 -10.038 1.00 0.00 C ATOM 954 C GLU A 62 -1.847 7.700 -10.213 1.00 0.00 C ATOM 955 O GLU A 62 -1.400 8.093 -11.290 1.00 0.00 O ATOM 956 CB GLU A 62 -3.564 5.999 -10.840 1.00 0.00 C ATOM 957 CG GLU A 62 -4.717 6.909 -10.434 1.00 0.00 C ATOM 958 CD GLU A 62 -5.373 7.595 -11.617 1.00 0.00 C ATOM 959 OE1 GLU A 62 -5.749 6.892 -12.578 1.00 0.00 O ATOM 960 OE2 GLU A 62 -5.515 8.835 -11.579 1.00 0.00 O ATOM 0 H GLU A 62 -3.366 6.286 -8.241 1.00 0.00 H new ATOM 0 HA GLU A 62 -1.486 5.601 -10.409 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -3.354 6.142 -11.900 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.868 4.960 -10.712 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -5.465 6.323 -9.900 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -4.349 7.665 -9.740 1.00 0.00 H new ATOM 967 N SER A 63 -1.981 8.497 -9.157 1.00 0.00 N ATOM 968 CA SER A 63 -1.602 9.904 -9.218 1.00 0.00 C ATOM 969 C SER A 63 -0.273 10.151 -8.511 1.00 0.00 C ATOM 970 O SER A 63 -0.122 9.848 -7.326 1.00 0.00 O ATOM 971 CB SER A 63 -2.689 10.776 -8.593 1.00 0.00 C ATOM 972 OG SER A 63 -3.289 11.618 -9.561 1.00 0.00 O ATOM 0 H SER A 63 -2.347 8.195 -8.254 1.00 0.00 H new ATOM 0 HA SER A 63 -1.487 10.170 -10.269 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.450 10.142 -8.137 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.259 11.382 -7.796 1.00 0.00 H new ATOM 0 HG SER A 63 -3.982 12.164 -9.135 1.00 0.00 H new ATOM 978 N ASP A 64 0.682 10.712 -9.243 1.00 0.00 N ATOM 979 CA ASP A 64 1.998 11.009 -8.689 1.00 0.00 C ATOM 980 C ASP A 64 1.886 11.982 -7.517 1.00 0.00 C ATOM 981 O ASP A 64 2.442 11.742 -6.446 1.00 0.00 O ATOM 982 CB ASP A 64 2.907 11.602 -9.769 1.00 0.00 C ATOM 983 CG ASP A 64 2.250 12.746 -10.517 1.00 0.00 C ATOM 984 OD1 ASP A 64 1.559 12.479 -11.523 1.00 0.00 O ATOM 985 OD2 ASP A 64 2.425 13.909 -10.096 1.00 0.00 O ATOM 0 H ASP A 64 0.570 10.971 -10.223 1.00 0.00 H new ATOM 0 HA ASP A 64 2.432 10.077 -8.328 1.00 0.00 H new ATOM 0 HB2 ASP A 64 3.830 11.955 -9.309 1.00 0.00 H new ATOM 0 HB3 ASP A 64 3.183 10.820 -10.477 1.00 0.00 H new ATOM 990 N GLU A 65 1.164 13.078 -7.731 1.00 0.00 N ATOM 991 CA GLU A 65 0.980 14.086 -6.693 1.00 0.00 C ATOM 992 C GLU A 65 0.254 13.500 -5.490 1.00 0.00 C ATOM 993 O GLU A 65 0.709 13.636 -4.353 1.00 0.00 O ATOM 994 CB GLU A 65 0.201 15.283 -7.241 1.00 0.00 C ATOM 995 CG GLU A 65 -1.136 14.909 -7.860 1.00 0.00 C ATOM 996 CD GLU A 65 -1.605 15.921 -8.886 1.00 0.00 C ATOM 997 OE1 GLU A 65 -1.164 17.087 -8.813 1.00 0.00 O ATOM 998 OE2 GLU A 65 -2.412 15.547 -9.764 1.00 0.00 O ATOM 0 H GLU A 65 0.697 13.290 -8.613 1.00 0.00 H new ATOM 0 HA GLU A 65 1.966 14.422 -6.372 1.00 0.00 H new ATOM 0 HB2 GLU A 65 0.031 15.995 -6.434 1.00 0.00 H new ATOM 0 HB3 GLU A 65 0.810 15.789 -7.990 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -1.053 13.930 -8.332 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.885 14.821 -7.073 1.00 0.00 H new ATOM 1005 N LEU A 66 -0.869 12.834 -5.741 1.00 0.00 N ATOM 1006 CA LEU A 66 -1.638 12.219 -4.669 1.00 0.00 C ATOM 1007 C LEU A 66 -0.771 11.224 -3.905 1.00 0.00 C ATOM 1008 O LEU A 66 -0.977 10.988 -2.715 1.00 0.00 O ATOM 1009 CB LEU A 66 -2.881 11.520 -5.235 1.00 0.00 C ATOM 1010 CG LEU A 66 -4.214 11.958 -4.626 1.00 0.00 C ATOM 1011 CD1 LEU A 66 -4.352 11.427 -3.207 1.00 0.00 C ATOM 1012 CD2 LEU A 66 -4.344 13.476 -4.657 1.00 0.00 C ATOM 0 H LEU A 66 -1.264 12.708 -6.673 1.00 0.00 H new ATOM 0 HA LEU A 66 -1.964 12.999 -3.981 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -2.917 11.695 -6.310 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.770 10.445 -5.090 1.00 0.00 H new ATOM 0 HG LEU A 66 -5.023 11.538 -5.224 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -5.306 11.748 -2.789 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -4.310 10.338 -3.220 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.539 11.814 -2.593 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -5.299 13.768 -4.220 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.531 13.923 -4.085 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.296 13.824 -5.689 1.00 0.00 H new ATOM 1024 N PHE A 67 0.210 10.650 -4.600 1.00 0.00 N ATOM 1025 CA PHE A 67 1.114 9.688 -3.982 1.00 0.00 C ATOM 1026 C PHE A 67 2.135 10.389 -3.099 1.00 0.00 C ATOM 1027 O PHE A 67 2.271 10.064 -1.924 1.00 0.00 O ATOM 1028 CB PHE A 67 1.846 8.857 -5.038 1.00 0.00 C ATOM 1029 CG PHE A 67 2.237 7.496 -4.539 1.00 0.00 C ATOM 1030 CD1 PHE A 67 1.264 6.574 -4.204 1.00 0.00 C ATOM 1031 CD2 PHE A 67 3.572 7.137 -4.393 1.00 0.00 C ATOM 1032 CE1 PHE A 67 1.607 5.324 -3.736 1.00 0.00 C ATOM 1033 CE2 PHE A 67 3.917 5.884 -3.922 1.00 0.00 C ATOM 1034 CZ PHE A 67 2.928 4.978 -3.594 1.00 0.00 C ATOM 0 H PHE A 67 0.397 10.835 -5.586 1.00 0.00 H new ATOM 0 HA PHE A 67 0.505 9.024 -3.369 1.00 0.00 H new ATOM 0 HB2 PHE A 67 1.207 8.748 -5.915 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.740 9.392 -5.359 1.00 0.00 H new ATOM 0 HD1 PHE A 67 0.222 6.836 -4.310 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.347 7.844 -4.650 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.834 4.614 -3.480 1.00 0.00 H new ATOM 0 HE2 PHE A 67 4.957 5.615 -3.811 1.00 0.00 H new ATOM 0 HZ PHE A 67 3.193 3.998 -3.226 1.00 0.00 H new ATOM 1044 N GLU A 68 2.848 11.355 -3.672 1.00 0.00 N ATOM 1045 CA GLU A 68 3.865 12.102 -2.938 1.00 0.00 C ATOM 1046 C GLU A 68 3.382 12.486 -1.542 1.00 0.00 C ATOM 1047 O GLU A 68 4.088 12.278 -0.562 1.00 0.00 O ATOM 1048 CB GLU A 68 4.263 13.357 -3.715 1.00 0.00 C ATOM 1049 CG GLU A 68 5.006 13.062 -5.008 1.00 0.00 C ATOM 1050 CD GLU A 68 5.322 14.318 -5.798 1.00 0.00 C ATOM 1051 OE1 GLU A 68 5.551 15.372 -5.169 1.00 0.00 O ATOM 1052 OE2 GLU A 68 5.340 14.246 -7.045 1.00 0.00 O ATOM 0 H GLU A 68 2.740 11.639 -4.646 1.00 0.00 H new ATOM 0 HA GLU A 68 4.735 11.454 -2.827 1.00 0.00 H new ATOM 0 HB2 GLU A 68 3.366 13.932 -3.944 1.00 0.00 H new ATOM 0 HB3 GLU A 68 4.890 13.984 -3.080 1.00 0.00 H new ATOM 0 HG2 GLU A 68 5.934 12.538 -4.778 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.406 12.392 -5.623 1.00 0.00 H new ATOM 1059 N GLN A 69 2.181 13.051 -1.464 1.00 0.00 N ATOM 1060 CA GLN A 69 1.607 13.469 -0.186 1.00 0.00 C ATOM 1061 C GLN A 69 1.503 12.300 0.791 1.00 0.00 C ATOM 1062 O GLN A 69 2.101 12.319 1.867 1.00 0.00 O ATOM 1063 CB GLN A 69 0.226 14.091 -0.409 1.00 0.00 C ATOM 1064 CG GLN A 69 0.148 15.551 -0.001 1.00 0.00 C ATOM 1065 CD GLN A 69 -1.261 16.105 -0.093 1.00 0.00 C ATOM 1066 OE1 GLN A 69 -2.237 15.399 0.155 1.00 0.00 O ATOM 1067 NE2 GLN A 69 -1.372 17.378 -0.451 1.00 0.00 N ATOM 0 H GLN A 69 1.584 13.231 -2.271 1.00 0.00 H new ATOM 0 HA GLN A 69 2.273 14.213 0.252 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.038 14.002 -1.463 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -0.515 13.524 0.155 1.00 0.00 H new ATOM 0 HG2 GLN A 69 0.512 15.659 1.021 1.00 0.00 H new ATOM 0 HG3 GLN A 69 0.809 16.139 -0.638 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -0.535 17.927 -0.648 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.294 17.807 -0.530 1.00 0.00 H new ATOM 1076 N HIS A 70 0.729 11.289 0.411 1.00 0.00 N ATOM 1077 CA HIS A 70 0.537 10.117 1.260 1.00 0.00 C ATOM 1078 C HIS A 70 1.867 9.408 1.474 1.00 0.00 C ATOM 1079 O HIS A 70 2.256 9.119 2.606 1.00 0.00 O ATOM 1080 CB HIS A 70 -0.477 9.159 0.627 1.00 0.00 C ATOM 1081 CG HIS A 70 -1.865 9.309 1.168 1.00 0.00 C ATOM 1082 ND1 HIS A 70 -2.964 9.903 0.642 1.00 0.00 N flip ATOM 1083 CD2 HIS A 70 -2.252 8.817 2.395 1.00 0.00 C flip ATOM 1084 CE1 HIS A 70 -3.982 9.757 1.554 1.00 0.00 C flip ATOM 1085 NE2 HIS A 70 -3.525 9.099 2.603 1.00 0.00 N flip ATOM 0 H HIS A 70 0.226 11.256 -0.476 1.00 0.00 H new ATOM 0 HA HIS A 70 0.149 10.443 2.225 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.496 9.324 -0.450 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.143 8.134 0.786 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -1.612 8.283 3.082 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -4.991 10.121 1.432 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -4.064 8.851 3.433 1.00 0.00 H new ATOM 1093 N TYR A 71 2.567 9.146 0.380 1.00 0.00 N ATOM 1094 CA TYR A 71 3.866 8.491 0.436 1.00 0.00 C ATOM 1095 C TYR A 71 4.896 9.389 1.139 1.00 0.00 C ATOM 1096 O TYR A 71 5.981 8.931 1.488 1.00 0.00 O ATOM 1097 CB TYR A 71 4.311 8.123 -0.992 1.00 0.00 C ATOM 1098 CG TYR A 71 5.806 7.986 -1.202 1.00 0.00 C ATOM 1099 CD1 TYR A 71 6.493 6.863 -0.762 1.00 0.00 C ATOM 1100 CD2 TYR A 71 6.520 8.972 -1.869 1.00 0.00 C ATOM 1101 CE1 TYR A 71 7.854 6.731 -0.974 1.00 0.00 C ATOM 1102 CE2 TYR A 71 7.877 8.846 -2.089 1.00 0.00 C ATOM 1103 CZ TYR A 71 8.540 7.725 -1.638 1.00 0.00 C ATOM 1104 OH TYR A 71 9.892 7.594 -1.857 1.00 0.00 O ATOM 0 H TYR A 71 2.255 9.379 -0.563 1.00 0.00 H new ATOM 0 HA TYR A 71 3.789 7.575 1.021 1.00 0.00 H new ATOM 0 HB2 TYR A 71 3.836 7.182 -1.269 1.00 0.00 H new ATOM 0 HB3 TYR A 71 3.935 8.883 -1.677 1.00 0.00 H new ATOM 0 HD1 TYR A 71 5.957 6.080 -0.246 1.00 0.00 H new ATOM 0 HD2 TYR A 71 6.005 9.853 -2.222 1.00 0.00 H new ATOM 0 HE1 TYR A 71 8.376 5.854 -0.621 1.00 0.00 H new ATOM 0 HE2 TYR A 71 8.416 9.622 -2.612 1.00 0.00 H new ATOM 0 HH TYR A 71 10.223 8.381 -2.339 1.00 0.00 H new ATOM 1114 N LYS A 72 4.543 10.666 1.355 1.00 0.00 N ATOM 1115 CA LYS A 72 5.440 11.614 2.028 1.00 0.00 C ATOM 1116 C LYS A 72 5.704 11.187 3.464 1.00 0.00 C ATOM 1117 O LYS A 72 6.826 10.830 3.824 1.00 0.00 O ATOM 1118 CB LYS A 72 4.844 13.028 2.038 1.00 0.00 C ATOM 1119 CG LYS A 72 5.887 14.130 2.171 1.00 0.00 C ATOM 1120 CD LYS A 72 6.317 14.333 3.617 1.00 0.00 C ATOM 1121 CE LYS A 72 5.251 15.055 4.427 1.00 0.00 C ATOM 1122 NZ LYS A 72 5.466 14.892 5.891 1.00 0.00 N ATOM 0 H LYS A 72 3.646 11.063 1.074 1.00 0.00 H new ATOM 0 HA LYS A 72 6.376 11.619 1.470 1.00 0.00 H new ATOM 0 HB2 LYS A 72 4.281 13.182 1.118 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.136 13.109 2.863 1.00 0.00 H new ATOM 0 HG2 LYS A 72 6.758 13.881 1.565 1.00 0.00 H new ATOM 0 HG3 LYS A 72 5.482 15.063 1.778 1.00 0.00 H new ATOM 0 HD2 LYS A 72 6.527 13.366 4.073 1.00 0.00 H new ATOM 0 HD3 LYS A 72 7.244 14.906 3.644 1.00 0.00 H new ATOM 0 HE2 LYS A 72 5.258 16.115 4.174 1.00 0.00 H new ATOM 0 HE3 LYS A 72 4.267 14.670 4.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 4.720 15.398 6.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 5.434 13.882 6.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 6.394 15.282 6.151 1.00 0.00 H new ATOM 1136 N GLU A 73 4.657 11.231 4.284 1.00 0.00 N ATOM 1137 CA GLU A 73 4.766 10.856 5.688 1.00 0.00 C ATOM 1138 C GLU A 73 5.412 9.485 5.810 1.00 0.00 C ATOM 1139 O GLU A 73 6.249 9.247 6.681 1.00 0.00 O ATOM 1140 CB GLU A 73 3.377 10.852 6.333 1.00 0.00 C ATOM 1141 CG GLU A 73 3.341 11.484 7.715 1.00 0.00 C ATOM 1142 CD GLU A 73 3.275 10.454 8.824 1.00 0.00 C ATOM 1143 OE1 GLU A 73 4.267 9.718 9.012 1.00 0.00 O ATOM 1144 OE2 GLU A 73 2.231 10.383 9.505 1.00 0.00 O ATOM 0 H GLU A 73 3.723 11.523 3.998 1.00 0.00 H new ATOM 0 HA GLU A 73 5.391 11.583 6.207 1.00 0.00 H new ATOM 0 HB2 GLU A 73 2.683 11.384 5.682 1.00 0.00 H new ATOM 0 HB3 GLU A 73 3.023 9.824 6.405 1.00 0.00 H new ATOM 0 HG2 GLU A 73 4.228 12.103 7.851 1.00 0.00 H new ATOM 0 HG3 GLU A 73 2.477 12.145 7.786 1.00 0.00 H new ATOM 1151 N ALA A 74 5.027 8.594 4.910 1.00 0.00 N ATOM 1152 CA ALA A 74 5.574 7.253 4.889 1.00 0.00 C ATOM 1153 C ALA A 74 7.020 7.271 4.414 1.00 0.00 C ATOM 1154 O ALA A 74 7.823 6.426 4.807 1.00 0.00 O ATOM 1155 CB ALA A 74 4.740 6.367 3.988 1.00 0.00 C ATOM 0 H ALA A 74 4.335 8.779 4.184 1.00 0.00 H new ATOM 0 HA ALA A 74 5.550 6.853 5.903 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.159 5.361 3.978 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.716 6.330 4.360 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.744 6.771 2.976 1.00 0.00 H new ATOM 1161 N SER A 75 7.352 8.246 3.569 1.00 0.00 N ATOM 1162 CA SER A 75 8.709 8.366 3.055 1.00 0.00 C ATOM 1163 C SER A 75 9.684 8.529 4.211 1.00 0.00 C ATOM 1164 O SER A 75 10.648 7.779 4.335 1.00 0.00 O ATOM 1165 CB SER A 75 8.833 9.553 2.096 1.00 0.00 C ATOM 1166 OG SER A 75 9.674 9.236 1.000 1.00 0.00 O ATOM 0 H SER A 75 6.704 8.957 3.230 1.00 0.00 H new ATOM 0 HA SER A 75 8.947 7.457 2.502 1.00 0.00 H new ATOM 0 HB2 SER A 75 7.845 9.835 1.731 1.00 0.00 H new ATOM 0 HB3 SER A 75 9.234 10.415 2.629 1.00 0.00 H new ATOM 0 HG SER A 75 9.154 8.769 0.313 1.00 0.00 H new ATOM 1172 N ALA A 76 9.424 9.519 5.061 1.00 0.00 N ATOM 1173 CA ALA A 76 10.273 9.775 6.219 1.00 0.00 C ATOM 1174 C ALA A 76 10.563 8.476 6.971 1.00 0.00 C ATOM 1175 O ALA A 76 11.670 8.262 7.464 1.00 0.00 O ATOM 1176 CB ALA A 76 9.615 10.789 7.139 1.00 0.00 C ATOM 0 H ALA A 76 8.633 10.156 4.969 1.00 0.00 H new ATOM 0 HA ALA A 76 11.221 10.186 5.871 1.00 0.00 H new ATOM 0 HB1 ALA A 76 10.259 10.971 7.999 1.00 0.00 H new ATOM 0 HB2 ALA A 76 9.458 11.723 6.599 1.00 0.00 H new ATOM 0 HB3 ALA A 76 8.655 10.402 7.480 1.00 0.00 H new ATOM 1182 N ALA A 77 9.554 7.608 7.039 1.00 0.00 N ATOM 1183 CA ALA A 77 9.690 6.318 7.716 1.00 0.00 C ATOM 1184 C ALA A 77 10.458 5.317 6.848 1.00 0.00 C ATOM 1185 O ALA A 77 10.938 4.294 7.333 1.00 0.00 O ATOM 1186 CB ALA A 77 8.320 5.766 8.067 1.00 0.00 C ATOM 0 H ALA A 77 8.633 7.775 6.633 1.00 0.00 H new ATOM 0 HA ALA A 77 10.258 6.474 8.633 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.433 4.806 8.570 1.00 0.00 H new ATOM 0 HB2 ALA A 77 7.805 6.464 8.727 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.737 5.632 7.156 1.00 0.00 H new ATOM 1192 N TYR A 78 10.580 5.642 5.566 1.00 0.00 N ATOM 1193 CA TYR A 78 11.299 4.813 4.606 1.00 0.00 C ATOM 1194 C TYR A 78 12.770 4.724 4.998 1.00 0.00 C ATOM 1195 O TYR A 78 13.347 3.639 5.071 1.00 0.00 O ATOM 1196 CB TYR A 78 11.164 5.435 3.208 1.00 0.00 C ATOM 1197 CG TYR A 78 11.498 4.520 2.046 1.00 0.00 C ATOM 1198 CD1 TYR A 78 12.417 3.486 2.172 1.00 0.00 C ATOM 1199 CD2 TYR A 78 10.892 4.710 0.809 1.00 0.00 C ATOM 1200 CE1 TYR A 78 12.720 2.668 1.104 1.00 0.00 C ATOM 1201 CE2 TYR A 78 11.191 3.895 -0.269 1.00 0.00 C ATOM 1202 CZ TYR A 78 12.106 2.876 -0.117 1.00 0.00 C ATOM 1203 OH TYR A 78 12.411 2.065 -1.187 1.00 0.00 O ATOM 0 H TYR A 78 10.182 6.490 5.162 1.00 0.00 H new ATOM 0 HA TYR A 78 10.878 3.808 4.600 1.00 0.00 H new ATOM 0 HB2 TYR A 78 10.140 5.789 3.085 1.00 0.00 H new ATOM 0 HB3 TYR A 78 11.812 6.310 3.156 1.00 0.00 H new ATOM 0 HD1 TYR A 78 12.902 3.320 3.122 1.00 0.00 H new ATOM 0 HD2 TYR A 78 10.175 5.508 0.687 1.00 0.00 H new ATOM 0 HE1 TYR A 78 13.435 1.867 1.221 1.00 0.00 H new ATOM 0 HE2 TYR A 78 10.711 4.057 -1.223 1.00 0.00 H new ATOM 0 HH TYR A 78 11.891 2.346 -1.969 1.00 0.00 H new ATOM 1213 N GLU A 79 13.364 5.883 5.250 1.00 0.00 N ATOM 1214 CA GLU A 79 14.770 5.962 5.632 1.00 0.00 C ATOM 1215 C GLU A 79 15.018 5.307 6.988 1.00 0.00 C ATOM 1216 O GLU A 79 15.965 4.539 7.149 1.00 0.00 O ATOM 1217 CB GLU A 79 15.223 7.423 5.673 1.00 0.00 C ATOM 1218 CG GLU A 79 15.307 8.073 4.302 1.00 0.00 C ATOM 1219 CD GLU A 79 16.507 8.989 4.165 1.00 0.00 C ATOM 1220 OE1 GLU A 79 17.119 9.326 5.200 1.00 0.00 O ATOM 1221 OE2 GLU A 79 16.836 9.368 3.021 1.00 0.00 O ATOM 0 H GLU A 79 12.892 6.786 5.197 1.00 0.00 H new ATOM 0 HA GLU A 79 15.349 5.422 4.883 1.00 0.00 H new ATOM 0 HB2 GLU A 79 14.531 7.992 6.294 1.00 0.00 H new ATOM 0 HB3 GLU A 79 16.200 7.478 6.152 1.00 0.00 H new ATOM 0 HG2 GLU A 79 15.358 7.297 3.538 1.00 0.00 H new ATOM 0 HG3 GLU A 79 14.396 8.643 4.117 1.00 0.00 H new ATOM 1228 N SER A 80 14.173 5.625 7.964 1.00 0.00 N ATOM 1229 CA SER A 80 14.317 5.073 9.303 1.00 0.00 C ATOM 1230 C SER A 80 14.265 3.547 9.282 1.00 0.00 C ATOM 1231 O SER A 80 15.127 2.882 9.853 1.00 0.00 O ATOM 1232 CB SER A 80 13.229 5.624 10.229 1.00 0.00 C ATOM 1233 OG SER A 80 13.774 6.540 11.163 1.00 0.00 O ATOM 0 H SER A 80 13.384 6.261 7.851 1.00 0.00 H new ATOM 0 HA SER A 80 15.293 5.374 9.684 1.00 0.00 H new ATOM 0 HB2 SER A 80 12.458 6.118 9.637 1.00 0.00 H new ATOM 0 HB3 SER A 80 12.747 4.802 10.759 1.00 0.00 H new ATOM 0 HG SER A 80 13.060 6.880 11.742 1.00 0.00 H new ATOM 1239 N PHE A 81 13.247 3.000 8.624 1.00 0.00 N ATOM 1240 CA PHE A 81 13.084 1.554 8.538 1.00 0.00 C ATOM 1241 C PHE A 81 14.205 0.917 7.723 1.00 0.00 C ATOM 1242 O PHE A 81 14.742 -0.124 8.100 1.00 0.00 O ATOM 1243 CB PHE A 81 11.725 1.205 7.927 1.00 0.00 C ATOM 1244 CG PHE A 81 10.807 0.496 8.883 1.00 0.00 C ATOM 1245 CD1 PHE A 81 10.299 1.153 9.991 1.00 0.00 C ATOM 1246 CD2 PHE A 81 10.457 -0.828 8.674 1.00 0.00 C ATOM 1247 CE1 PHE A 81 9.456 0.504 10.873 1.00 0.00 C ATOM 1248 CE2 PHE A 81 9.615 -1.483 9.552 1.00 0.00 C ATOM 1249 CZ PHE A 81 9.114 -0.817 10.653 1.00 0.00 C ATOM 0 H PHE A 81 12.524 3.536 8.144 1.00 0.00 H new ATOM 0 HA PHE A 81 13.132 1.153 9.550 1.00 0.00 H new ATOM 0 HB2 PHE A 81 11.243 2.120 7.583 1.00 0.00 H new ATOM 0 HB3 PHE A 81 11.880 0.577 7.050 1.00 0.00 H new ATOM 0 HD1 PHE A 81 10.565 2.185 10.168 1.00 0.00 H new ATOM 0 HD2 PHE A 81 10.847 -1.354 7.815 1.00 0.00 H new ATOM 0 HE1 PHE A 81 9.065 1.028 11.733 1.00 0.00 H new ATOM 0 HE2 PHE A 81 9.349 -2.515 9.377 1.00 0.00 H new ATOM 0 HZ PHE A 81 8.456 -1.327 11.341 1.00 0.00 H new ATOM 1259 N LYS A 82 14.554 1.543 6.604 1.00 0.00 N ATOM 1260 CA LYS A 82 15.610 1.022 5.747 1.00 0.00 C ATOM 1261 C LYS A 82 16.971 1.149 6.418 1.00 0.00 C ATOM 1262 O LYS A 82 17.794 0.236 6.353 1.00 0.00 O ATOM 1263 CB LYS A 82 15.610 1.737 4.401 1.00 0.00 C ATOM 1264 CG LYS A 82 14.649 1.112 3.407 1.00 0.00 C ATOM 1265 CD LYS A 82 15.209 -0.176 2.820 1.00 0.00 C ATOM 1266 CE LYS A 82 14.779 -1.399 3.619 1.00 0.00 C ATOM 1267 NZ LYS A 82 15.512 -2.625 3.199 1.00 0.00 N ATOM 0 H LYS A 82 14.124 2.406 6.272 1.00 0.00 H new ATOM 0 HA LYS A 82 15.414 -0.037 5.577 1.00 0.00 H new ATOM 0 HB2 LYS A 82 15.343 2.783 4.550 1.00 0.00 H new ATOM 0 HB3 LYS A 82 16.618 1.721 3.986 1.00 0.00 H new ATOM 0 HG2 LYS A 82 13.699 0.905 3.899 1.00 0.00 H new ATOM 0 HG3 LYS A 82 14.444 1.820 2.604 1.00 0.00 H new ATOM 0 HD2 LYS A 82 14.874 -0.280 1.788 1.00 0.00 H new ATOM 0 HD3 LYS A 82 16.297 -0.121 2.798 1.00 0.00 H new ATOM 0 HE2 LYS A 82 14.952 -1.218 4.680 1.00 0.00 H new ATOM 0 HE3 LYS A 82 13.708 -1.556 3.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 15.190 -3.434 3.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 15.327 -2.813 2.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 16.533 -2.486 3.343 1.00 0.00 H new